General Information of the Compound
Compound ID
CP0539793
Compound Name
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
    Show/Hide
Structure
Formula
C31H30ClN7O2
Molecular Weight
568.081
Canonical SMILES
COc1nc2ccc(cc2c(Cl)c1Cc1ccc(cc1)-n1cccn1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
    Show/Hide
InChI
InChI=1S/C31H30ClN7O2/c1-19-33-17-27(37(19)3)31(40,28-18-34-20(2)38(28)4)22-9-12-26-24(16-22)29(32)25(30(36-26)41-5)15-21-7-10-23(11-8-21)39-14-6-13-35-39/h6-14,16-18,40H,15H2,1-5H3
    Show/Hide
InChIKey
STCBIFUVWBDNPX-UHFFFAOYSA-N
Physicochemical Property
logP
5.04134
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
95.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
41

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118006127
ChEMBL ID
CHEMBL4216372
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS